N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide

C17H15ClF3N3O2 — CID 87594020

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H15ClF3N3O2/c18-12-4-6-13(7-5-12)24(16(25)17(19,20)21)8-9-26-14-3-1-2-11(10-14)15(22)23/h1-7,10H,8-9H2,(H3,22,23)
InChIKeyIGTIUHCQOOFMEY-UHFFFAOYSA-N
MW385.77 g/mol
LogP3.60
Rot. Bonds6

About N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide

N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide (PubChem CID 87594020) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide
PubChem CID87594020
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H15ClF3N3O2/c18-12-4-6-13(7-5-12)24(16(25)17(19,20)21)8-9-26-14-3-1-2-11(10-14)15(22)23/h1-7,10H,8-9H2,(H3,22,23)
InChIKeyIGTIUHCQOOFMEY-UHFFFAOYSA-N
XLogP3.60
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide
CID 87592562
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide
CID 87592085
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-[(5-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 103046763
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
3-[(4-chloro-2-fluorophenyl)methoxy]benzenecarboximidamide
CID 114849637
2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 173115790
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide (CID 87594020) is N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide is [H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide?
The InChIKey is IGTIUHCQOOFMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2/c18-12-4-6-13(7-5-12)24(16(25)17(19,20)21)8-9-26-14-3-1-2-11(10-14)15(22)23/h1-7,10H,8-9H2,(H3,22,23).
What are the key properties of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide?
N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide has a molecular weight of 385.77 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87594020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).